[gmx-users] gmx_mpi -nt

[Justin Lemkul]

On 4/23/18 5:45 PM, Alex wrote:
> Thanks.
>
> On Mon, Apr 23, 2018 at 5:38 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>
>>
>> On 4/23/18 4:55 PM, Alex wrote:
>>
>>> Dear all,
>>> My gxm_mpi works fine, however, due to the doman decompistion error of a
>>> system of mine, I want to use the *gmx_mpi mdrun with -nt XXX*, but the
>>> gromacs states that I can not use -nt as gromacs builds without
>>> thread-mpi,
>>> so, I was wondering which flag I should use in compilation of gromacs to
>>> be
>>> able to use gmx_mpi with -nt option?
>>>
>> It's the default behavior. If you want it, don't compile using an external
>> MPI library.
>>
> For the one I have I used  something like "cmake .. -DGMX_MPI=ON
> -DGMX_FFT_LIBRARY=mkl -DREGRESSIONTEST_PATH=ON -DCMAKE_INSTALL_PREFIX=/home/
> alex54/.local/gromacs-2018.1".
>
> What change should I do on the above cmake ... ?
> If you mean I should do -DGMX_MPI=OFF , then can it run in parallel with
> -nt at the end?

Yes. See the installation instructions where this is discussed.

-Justin

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Justin A. Lemkul, Ph.D.
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Virginia Tech Department of Biochemistry

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